2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H15N3O2S — CID 71555452

IUPAC2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C20H15N3O2S/c24-18(25)12-26-20-21-19(22-23-20)17-7-3-6-15(11-17)16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,12H2,(H,24,25)(H,21,22,23)
InChIKeyNYLJFVLNXGXIIR-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.47
Rot. Bonds5

About 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555452) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555452
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(-c3ccc4ccccc4c3)c2)n1
InChIInChI=1S/C20H15N3O2S/c24-18(25)12-26-20-21-19(22-23-20)17-7-3-6-15(11-17)16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,12H2,(H,24,25)(H,21,22,23)
InChIKeyNYLJFVLNXGXIIR-UHFFFAOYSA-N
XLogP4.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555452) is 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccc(-c3ccc4ccccc4c3)c2)n1.
What is the InChIKey of 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NYLJFVLNXGXIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-18(25)12-26-20-21-19(22-23-20)17-7-3-6-15(11-17)16-9-8-13-4-1-2-5-14(13)10-16/h1-11H,12H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 361.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).